(1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium

C19H23FN7O2+ — CID 142615194

IUPAC(1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium
SMILESC=CC(=O)N1CC[C@H](F)[C@H](Oc2nc([NH2+]c3cnn(CC)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C19H22FN7O2/c1-3-16(28)26-8-6-14(20)15(11-26)29-18-13-5-7-21-17(13)24-19(25-18)23-12-9-22-27(4-2)10-12/h3,5,7,9-10,14-15H,1,4,6,8,11H2,2H3,(H2,21,23,24,25)/p+1/t14-,15+/m0/s1
InChIKeyJWLPUQHGINAEID-LSDHHAIUSA-O
MW400.44 g/mol
LogP1.20
Rot. Bonds6

About (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium

(1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium (PubChem CID 142615194) has the molecular formula C19H23FN7O2+ and a molecular weight of 400.44 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium
PubChem CID142615194
Molecular FormulaC19H23FN7O2+
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name(1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium
SMILESC=CC(=O)N1CC[C@H](F)[C@H](Oc2nc([NH2+]c3cnn(CC)c3)nc3[nH]ccc23)C1
InChIInChI=1S/C19H22FN7O2/c1-3-16(28)26-8-6-14(20)15(11-26)29-18-13-5-7-21-17(13)24-19(25-18)23-12-9-22-27(4-2)10-12/h3,5,7,9-10,14-15H,1,4,6,8,11H2,2H3,(H2,21,23,24,25)/p+1/t14-,15+/m0/s1
InChIKeyJWLPUQHGINAEID-LSDHHAIUSA-O
XLogP1.20
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium?
The IUPAC name of (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium (CID 142615194) is (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium is C=CC(=O)N1CC[C@H](F)[C@H](Oc2nc([NH2+]c3cnn(CC)c3)nc3[nH]ccc23)C1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium?
The InChIKey is JWLPUQHGINAEID-LSDHHAIUSA-O. The full InChI is InChI=1S/C19H22FN7O2/c1-3-16(28)26-8-6-14(20)15(11-26)29-18-13-5-7-21-17(13)24-19(25-18)23-12-9-22-27(4-2)10-12/h3,5,7,9-10,14-15H,1,4,6,8,11H2,2H3,(H2,21,23,24,25)/p+1/t14-,15+/m0/s1.
What are the key properties of (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium?
(1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium has a molecular weight of 400.44 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]azanium is sourced from PubChem (CID 142615194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).